1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea

C15H24N4O2S — CID 8768001

IUPAC1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea
SMILESCc1cccc(C)c1OCC(=O)NNC(=S)NCCN(C)C
InChIInChI=1S/C15H24N4O2S/c1-11-6-5-7-12(2)14(11)21-10-13(20)17-18-15(22)16-8-9-19(3)4/h5-7H,8-10H2,1-4H3,(H,17,20)(H2,16,18,22)
InChIKeyZSTVTLVNCOOCCO-UHFFFAOYSA-N
MW324.45 g/mol
LogP0.74
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea

1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea (PubChem CID 8768001) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea
PubChem CID8768001
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea
SMILESCc1cccc(C)c1OCC(=O)NNC(=S)NCCN(C)C
InChIInChI=1S/C15H24N4O2S/c1-11-6-5-7-12(2)14(11)21-10-13(20)17-18-15(22)16-8-9-19(3)4/h5-7H,8-10H2,1-4H3,(H,17,20)(H2,16,18,22)
InChIKeyZSTVTLVNCOOCCO-UHFFFAOYSA-N
XLogP0.74
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioylamino]ethyl-dimethylazanium
CID 8768000
1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 8654435
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 4506058
N-[2-(dimethylamino)ethyl]-2-[2-[(3-ethyl-2-hydroxyphenyl)methyl]-6-methylphenoxy]acetamide
CID 59859568
2-[2-(dimethylamino)ethylcarbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
CID 8790877
2-(2,6-dimethylphenoxy)-N'-methylacetohydrazide
CID 116820679
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954153
2-(2,6-dimethylphenoxy)-N-[6-[[2-(2,6-dimethylphenoxy)acetyl]amino]hexyl]acetamide
CID 3463804
3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide
CID 4506273
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 4503699
2-(2,6-dimethylphenoxy)-N-[1,1,2,2-tetradeuterio-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]ethyl]acetamide
CID 171381792
N-(3-acetamidopropyl)-2-(2,6-dimethylphenoxy)acetamide
CID 38448955

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea (CID 8768001) is 1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea is Cc1cccc(C)c1OCC(=O)NNC(=S)NCCN(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea?
The InChIKey is ZSTVTLVNCOOCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-11-6-5-7-12(2)14(11)21-10-13(20)17-18-15(22)16-8-9-19(3)4/h5-7H,8-10H2,1-4H3,(H,17,20)(H2,16,18,22).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea?
1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea has a molecular weight of 324.45 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 8768001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).